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PUBCHEM-ZINC05599759

 MMsINC code: MMs03319816
Type: Neutral
Formula: C18H20ClNO
SMILES:   Clc1cc2CC(N(C)C)CC(c2cc1O)c1ccccc1
InChI:   InChI=1/C18H20ClNO/c1-20(2)14-8-13-9-17(19)18(21)11-16(13)15(10-14)12-6-4-3-5-7-12/h3-7,9,11,14-15,21H,8,10H2,1-2H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.817 g/mol  logS: -3.71824  SlogP: 4.05387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24013  Sterimol/B1: 2.26691  Sterimol/B2: 3.73928  Sterimol/B3: 4.52781
  Sterimol/B4: 8.97085  Sterimol/L: 12.9375 
 
 Surface and Volume Properties
  Accessible surface: 519.868  Positive charged surface: 335.868  Negative charged surface: 184  Volume: 296.125
  Hydrophobic surface: 471.383  Hydrophilic surface: 48.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03319817
PUBCHEM-ZINC05599759